2-(methylamino)propane-1,1,3-triol

C4H11NO3 — CID 175078903

IUPAC2-(methylamino)propane-1,1,3-triol
SMILESCNC(CO)C(O)O
InChIInChI=1S/C4H11NO3/c1-5-3(2-6)4(7)8/h3-8H,2H2,1H3
InChIKeyYGJIQGUDPCXNNF-UHFFFAOYSA-N
MW121.14 g/mol
LogP-2.12
Rot. Bonds3

About 2-(methylamino)propane-1,1,3-triol

2-(methylamino)propane-1,1,3-triol (PubChem CID 175078903) has the molecular formula C4H11NO3 and a molecular weight of 121.14 g/mol. Its IUPAC name is 2-(methylamino)propane-1,1,3-triol.

Molecular Properties

Compound Name2-(methylamino)propane-1,1,3-triol
PubChem CID175078903
Molecular FormulaC4H11NO3
Molecular Weight121.14 g/mol
Exact Mass121.07
IUPAC Name2-(methylamino)propane-1,1,3-triol
SMILESCNC(CO)C(O)O
InChIInChI=1S/C4H11NO3/c1-5-3(2-6)4(7)8/h3-8H,2H2,1H3
InChIKeyYGJIQGUDPCXNNF-UHFFFAOYSA-N
XLogP-2.12
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 5-2.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-(methylamino)butane-1,3-diol
CID 59886106
(2R)-3-methyl-2-(methylamino)butan-1-ol
CID 12695789
1,3,4-tris(methylamino)pentane-1,5-diol
CID 174713923
2-(methylamino)pentane-1,3-diol;hydrobromide
CID 174751065
(2R,3R)-3-(methylamino)hexane-1,2-diol
CID 55287871
2-(hydroxyamino)butane-1,3-diol
CID 54575342
(2S)-3-methyl-2-(sulfanylamino)butan-1-ol
CID 89196586
4-[3-chloropropyl(methyl)amino]-2-(methylamino)butane-1,3-diol
CID 87788313
2-(1-hydroxyethylamino)butane-1,3-diol
CID 88937689
ethane;4-(methylamino)hexan-3-ol
CID 142067249
2-[(4S)-5,5-dihydroxy-4-(methylamino)pentyl]guanidine
CID 126727356
2-aminoethanol;1-methoxy-4-methyl-2-(methylamino)pentan-3-ol;4-methyl-2-(methylamino)pentane-1,3-diol
CID 142545394

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)propane-1,1,3-triol?
The IUPAC name of 2-(methylamino)propane-1,1,3-triol (CID 175078903) is 2-(methylamino)propane-1,1,3-triol.
What is the SMILES notation for 2-(methylamino)propane-1,1,3-triol?
The canonical SMILES for 2-(methylamino)propane-1,1,3-triol is CNC(CO)C(O)O.
What is the InChIKey of 2-(methylamino)propane-1,1,3-triol?
The InChIKey is YGJIQGUDPCXNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3/c1-5-3(2-6)4(7)8/h3-8H,2H2,1H3.
What are the key properties of 2-(methylamino)propane-1,1,3-triol?
2-(methylamino)propane-1,1,3-triol has a molecular weight of 121.14 g/mol, XLogP of -2.12, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)propane-1,1,3-triol is sourced from PubChem (CID 175078903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).